A method for simulating deformation of rubber compound including silica particles and an interfacial coupling agent therefor is disclosed. Using a scanning transmission electron microscope (STEM), data of STEM images of the rubber compound are acquired. Based on the STEM image data, a dataset of a 3D structure of the rubber compound is reconstructed. Based on the dataset, a model of the rubber compound is generated. Using the model on which conditions are defined, a deformation calculation is made and a physical quantity is acquired. The rubber compound model comprises a rubber component model, silica particle models and interface models surrounding the silica particle models and defined as being harder than the rubber component model.