Background Thyroid disorders, affecting millions worldwide, require effective and safe treatments. Computational tools have become instrumental in drug discovery, offering the potential to design and optimize therapeutic compounds efficiently. SWISS ADME is a software platform designed to predict the pharmacokinetic properties of small molecules, thereby assisting in drug design and repurposing. This study aims to evaluate the utility of SWISS ADME in designing compounds for thyroid treatment, exploring repurposing opportunities, refining novel compound structures, and verifying its feasibility in transforming thyroid therapy. Results The study demonstrated SWISS ADME's effectiveness in evaluating molecular properties and aiding in compound selection. Molecular docking identified compounds with significant binding affinity to thyroid targets, indicating strong potential for repurposing. Optimization algorithms further refined these compounds, enhancing their efficacy for thyroid therapy. Experimental validation confirmed the computational predictions, with selected compounds showing improved therapeutic profiles. Notably, ThyroSynth emerged as the top candidate, displaying superior efficacy and a lower toxicity profile compared to others. Conclusion This interdisciplinary approach highlights the promise of integrating computational tools and experimental validation in advancing thyroid therapy. SWISS ADME proved effective in evaluating and optimizing compounds, paving the way for innovative treatments with enhanced efficacy and safety profiles. The success of ThyroSynth underscores the potential of computational drug design in transforming thyroid disorder treatments.