A computer assisted system predicting adhesion energy at an interface between dissimilar materials, and an associated adhesiveness includes units for inputting given compositions and crystal structure of the dissimilar materials; like-atom and two unlike-atom interatomic interaction energy parameters on the dissimilar materials; and material interface atomic structure model information into a computer. The computer calculates a material interface total energy relative to a distance between surfaces of the dissimilar materials on the basis of the sum of the two like-atom and two unlike-atom interatomic interaction energies and evaluates the adhesion energy from the distribution of the calculated material interface total energy.