Streamflow simulation of the headwater catchment of the Yellow River basin (HCYRB) in China is important for water resources management of the Yellow River basin. A statistical‐dynamical model, combining regular vine copulas with an optimization method for structure estimation, is presented with an application for simulating the monthly streamflow with local climate drivers at HCYRB. Local climate drivers for streamflow in every month are analyzed using rank‐based correlation. Precipitation, evaporation, and temperature generally show strong associations with streamflow. Winter streamflows relate to total precipitation of the wet season and total evaporation of October and November, while unfrozen‐month streamflows are correlated with evaporation and precipitation of current month and previous 1 month in the wet season. Both canonical vine and D‐vine copulas are applied to develop different conditional quantile functions for streamflows in different months with their dynamical covariates. The covariates are selected from historical streamflows and climate drivers with appropriate lags using partial correlations. The optimal vine trees are selected using the sequential maximum spanning tree algorithm with the weight based on both dependence and goodness of fit. The model demonstrates higher skill than existing vine‐based models and the seasonal autoregressive integrated moving average model. The enhanced skill of the hybrid statistical‐dynamical model comes from an improved capability of capturing nonlinear correlation and tail dependence of streamflow and climate drivers with the optimization of vine structure selection. The model provides an effective advance to enhance water resources planning and management for HCYRB and the whole basin.