To study the relationship between the molecular structure of double-core ferrocene derivatives (DFDs) and mechanical sensitivity of fine AP/DFD, molecular structure of DFD, interaction between AP and DFD, characteristics of thermal decomposition of super fine AP/DFD, and mechanical sensitivity of the mixture were studied by simulation and experiments. The trigger mechanisms of impact and friction sensitivity of the AP/DFD mixture were different. The correlation analysis showed that the thermal decomposition of AP was the dependent factor on the impact sensitivity of the mixture, the closer profiles for the three exothermic reaction processes caused lower impact sensitivity. The friction sensitivity of the mixture was dependent on the reaction between DFD molecule and crystal planes of AP,Higher difference beween the lower thermal decomposition temperature of AP and DFD led to lower friction sensitivity.