The condensation and accumulation of Nitroglycerin （NG）-containing volatiles on various solid surfaces during the propellant rolling process， which pose safety hazards， were investigated using molecular dynamics simulation methods. The study was conducted by constructing a hybrid system model consisting of NG volatiles and solid surfaces， examining the effects of solid surface material， surface roughness， and NG content on molecular dynamics characteristic parameters such as radial distribution function， mean square displacement， diffusion coefficient， and relative density distribution of NG volatiles in the hybrid system. The findings demonstrate that as the mass fraction of NG increases， the size of volatile condensate clusters on the solid surface progressively diminishes. Conversely， the condensation ratio of volatiles exhibits a trend of initial increase followed by a decrease， with the maximum condensation ratio occurring at 70% NG， corresponding to a diffusion coefficient of 0.0364. The diffusion coefficient for the condensation of volatiles containing NG on a silica （SiO₂） surface is 2.1228， which is substantially greater than that on surfaces composed of copper （Cu）， calcium oxide （CaO）， and ferrum （Fe）. However， the uniformity of the SiO₂ surface condensate cluster is poor. The introduction of surface roughness factors has opposite effects on the condensation amount of volatiles on the SiO₂ and Fe surfaces. When the SiO₂ surface goes from smooth to roughness of 0.4 nm， the diffusion coefficient increases from 2.1228 to 10.7156， and the condensation amount of volatiles on the surface increases； however， when the Fe surface goes from smooth to roughness of 0.4 nm， the diffusion coefficient decreases from 17.5673 to 1.8462， and the condensation amount of the surface volatiles decreases.