We experimentally investigated and reported the forces working at the contact interface between the metal and resin of a resin mold, which was made of metal cylinders covered with resin mold, in our previous paper. The forces were modeled by friction force, adhesion force, and contact pressure based on residual stress. A new coefficient for adhesion was introduced by describing adhesion force. Moreover, an FEM model of the forces acting on the contact interface was developed. To clarify the relation between the adhesion coefficient and the strength of adhesive bonding, we did atomic simulations of the shear deformation of metal and resin mold models, which we report in this paper. These results suggest that even if we do not examine elements, this technique can be used to determine adhesion coefficients by using atomic simulations.