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This paper presents a comprehensive investigation into the impact of key parameters on contact adhesion layer properties using numerical simulations, addressing fundamental questions in contact mechanics. Aiming to explore interfacial penetration and contact pressure dynamics between a wavy punch and an adhesive-coated body, the study focuses on the influence of adhesive layer thickness, elasticity modulus, and punch geometry on mechanical behavior. The study includes the application of Green’s function to address deficiencies in existing models, revealing how contact stiffness, influenced by the flexibility relationship between the coating and substrate, affects the size of the contact area. Finally, conclusions are drawn that adjusting coating factors can induce full contact conditions. Quantitative analysis shows a 2.23-fold increase in load-bearing capacity with a 2 mm increase in adhesive layer thickness, and a 23-fold increase with a toughness ratio rise from 0.1 to 5. These findings are recommended for optimizing adhesive layer properties, contributing to advancements in materials science and innovation.