Hierarchical neurobehavioral model reveals that shared flexibility, not individual stability, supports rhythmic coordination

• Behavioral synergy, not mean stability, better predicts dyadic coordination. • Cognitive mismatch impairs coordination, whereas higher dyad self-esteem facilitates it. • Interbrain synchrony provides compensatory support primarily when behavioral synergy is low. • A neural coupling index from fNIRS hyperscanning summarizes task-evoked synchrony. • Dyadic coordination is hierarchically organized across behavior, traits, and brains. Interpersonal coordination requires balancing individual control with interaction-derived synergy, yet it remains unclear when neural coupling contributes beyond behavior. Using an fNIRS hyperscanning paradigm, we examined dyadic rhythmic coordination and jointly modeled behavioral stability, dispositional structure, and interbrain synchrony within a hierarchical neurobehavioral framework. Across models, mean individual stability was negatively associated with dyadic performance, whereas interaction-derived behavioral synergy was the most robust positive predictor. Incorporating dispositional structure showed that larger within-dyad differences in figure-embedding performance impaired coordination, whereas higher dyad-level self-esteem facilitated coordination. The neural coupling index (NCI) showed no reliable main effect after accounting for behavioral and trait factors, but moderation analyses indicated a conditional contribution: interbrain synchrony compensated when behavioral synergy was low, with diminishing benefit as synergy increased. Together, these findings support a hierarchical neurobehavioral architecture in which behavioral synergy provides the primary foundation of coordination, dispositional structure shapes the conditions for synergy, and interbrain synchrony contributes in a context-dependent manner.