To prove the validity of molecular simulation technique,Synthia and Blends modules in Accelrys Materials Studio were used to simulate steric hindrance parameter, Young′s modulus,zero-shear viscosity and activation energy for viscous flow,surface energy, and Flory-Huggins interaction parameter of the nitrate esters for polyester,polyether and polybutadiene type polyurethane binder. The simulation data are consistent with the reported experimental results and can supply references for designing new propellant binder.