AbstractThe constraint action of the unbound aggregate layer underneath plays an important role in affecting the temperature strains in the top asphalt layer. The focus of the present paper is to investigate the interactive thermal contraction mechanisms between the asphalt mixture and granular base layers to offer a new perspective in promoting the understanding of the thermal cracking disease. In this paper, both experiments and simulations were conducted for the thermal contraction tests. A novel numerical modeling of virtual composite structures was proposed using wall‐zone coupling operation based on the finite difference and discrete element coupling method. The experimental composite structures containing three types of asphalt mixture overlays and five types of unbound aggregate base layers were developed for verification. The thermal contraction and restraint mechanism were revealed from both macro and microscopic scales. The proposed numerical modeling shows a 94% high accuracy. The particle displacement vector and contact force chain could explain the thermal contraction behavior of composite structures. Smaller particle motion displacement or stronger contact force chain result in a higher restraint strain of the asphalt overlay. The thermal contraction behavior can be coordinated through the compaction and loosening of unbound aggregates. The material parameters and cooling temperature differences in the asphalt overlay have slight effects on the constraint action of a base layer, while the gradation and mechanical parameters of the unbound aggregate layer show significant impaction. The parameters, cohesion C and friction angle φ, show a quadratic function with the restraint coefficient. This work has significant guidance on the selection of pavement structure and materials to improve the thermal cracking problem and lay the basis for the mechanical theoretical calculation to predict thermal cracking.